一、notes：

1、不在data文件里写“#”（注释），否则，容易出错；

2、前两行不用写东西（建议）；

3、相互作用系数可以不用写在data里边（如pair_coeff等），可有可无，but for pair_coeff，最好还是在data文件中设定，因为它比在in文件中设定更加方便、简洁。

二、主体框架（必须要有）：

1.数目：原子、键、角、二面角、非二面角的的总数目

2.类型：原子、键、角、二面角、非二面角

3.box的大小：x、y、z

4.masses（质量）

5.Atoms

6.Bonds

7.Angles

8....

三、example（转载：http://blog.sina.com.cn/s/blog_b48a7ac30102w4pr.html）

Here is a sample file with annotations in parenthesis and lengthy sections replaced by dots (...). Note that the blank lines are important in this example.

LAMMPS Description           (1st line of file)                              
                                                                             
100 atoms         (this must be the 3rd line, 1st 2 lines are ignored)       
95 bonds                (# of bonds to be simulated)                         
50 angles               (include these lines even if number = 0)             
30 dihedrals                                                                 
20 impropers                                                                 
                                                                             
5 atom types           (# of nonbond atom types)                             
10 bond types          (# of bond types = sets of bond coefficients)         
18 angle types                                                               
20 dihedral types      (do not include a bond,angle,dihedral,improper type   
2 improper types             line if number of bonds,angles,etc is 0)        
                                                                             
-0.5 0.5 xlo xhi       (for periodic systems this is box size,               
-0.5 0.5 ylo yhi        for non-periodic it is min/max extent of atoms)      
-0.5 0.5 zlo zhi       (do not include this line for 2-d simulations)        
                                                                             
Masses                                                                       
                                                                             
  1 mass                                                                     
  ...                                                                        
  N mass                           (N = # of atom types)                     
                                                                             
Nonbond Coeffs                                                               
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of atom types)                     
                                                                             
Bond Coeffs                                                                  
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of bond types)                     
                                                                             
Angle Coeffs                                                                 
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of angle types)                    
                                                                             
Dihedral Coeffs                                                              
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of dihedral types)                 
                                                                             
Improper Coeffs                                                              
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of improper types)                 
                                                                             
BondBond Coeffs                                                              
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of angle types)                    
                                                                             
BondAngle Coeffs                                                             
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of angle types)                    
                                                                             
MiddleBondTorsion Coeffs                                                     
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of dihedral types)                 
                                                                             
EndBondTorsion Coeffs                                                        
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of dihedral types)                 
                                                                             
AngleTorsion Coeffs                                                          
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of dihedral types)                 
                                                                             
AngleAngleTorsion Coeffs                                                     
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of dihedral types)                 
                                                                             
BondBond13 Coeffs                                                            
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of dihedral types)                 
                                                                             
AngleAngle Coeffs                                                            
                                                                             
  1 coeff1 coeff2 ...                                                        
  ...                                                                        
  N coeff1 coeff2 ...              (N = # of improper types)                 
                                                                             
Atoms                                                                        
                                                                             
  1 molecule-tag atom-type q x y z nx ny nz  (nx,ny,nz are optional -        
  ...                                    see "true flag" input command)      
  ...                                                                        
  N molecule-tag atom-type q x y z nx ny nz  (N = # of atoms)                
                                                                             
Velocities                                                                   
                                                                             
  1 vx vy vz                                                                 
  ...                                                                        
  ...                                                                        
  N vx vy vz                        (N = # of atoms)                         
                                                                             
Bonds                                                                        
                                                                             
  1 bond-type atom-1 atom-2                                                  
  ...                                                                        
  N bond-type atom-1 atom-2         (N = # of bonds)                         
                                                                             
Angles                                                                       
                                                                             
  1 angle-type atom-1 atom-2 atom-3  (atom-2 is the center atom in angle)    
  ...                                                                        
  N angle-type atom-1 atom-2 atom-3  (N = # of angles)                       
                                                                             
Dihedrals                                                                    
                                                                             
  1 dihedral-type atom-1 atom-2 atom-3 atom-4  (atoms 2-3 form central bond) 
  ...                                                                        
  N dihedral-type atom-1 atom-2 atom-3 atom-4  (N = # of dihedrals)          
                                                                             
Impropers                                                                    
                                                                             
  1 improper-type atom-1 atom-2 atom-3 atom-4  (atom-2 is central atom)      
  ...                                                                        
  N improper-type atom-1 atom-2 atom-3 atom-4  (N = # of impropers)          
注意：data文件不仅能够表示坐标，键，键角等，而且可以输入初始速度，键系数等信息。

lammps_data文件的更多相关文章

  1. Mapreduce的文件和hbase共同输入

    Mapreduce的文件和hbase共同输入 package duogemap;   import java.io.IOException;   import org.apache.hadoop.co ...

  2. mapreduce多文件输出的两方法

    mapreduce多文件输出的两方法   package duogemap;   import java.io.IOException;   import org.apache.hadoop.conf ...

  3. 01.SQLServer性能优化之----强大的文件组----分盘存储

    汇总篇:http://www.cnblogs.com/dunitian/p/4822808.html#tsql 文章内容皆自己的理解,如有不足之处欢迎指正~谢谢 前天有学弟问逆天:“逆天,有没有一种方 ...

  4. SQL Server 大数据搬迁之文件组备份还原实战

    一.本文所涉及的内容(Contents) 本文所涉及的内容(Contents) 背景(Contexts) 解决方案(Solution) 搬迁步骤(Procedure) 搬迁脚本(SQL Codes) ...

  5. SQLSERVER将一个文件组的数据移动到另一个文件组

    SQLSERVER将一个文件组的数据移动到另一个文件组 有经验的大侠可以直接忽视这篇文章~ 这个问题有经验的人都知道怎麽做,因为我们公司的数据量不大没有这个需求,也不知道怎麽做实验 今天求助了QQ群里 ...

  6. SQL Server中的高可用性（2）----文件与文件组

        在谈到SQL Server的高可用性之前,我们首先要谈一谈单实例的高可用性.在单实例的高可用性中,不可忽略的就是文件和文件组的高可用性.SQL Server允许在某些文件损坏或离线的情况下,允 ...

  7. C# ini文件操作【源码下载】

    介绍C#如何对ini文件进行读写操作,C#可以通过调用[kernel32.dll]文件中的 WritePrivateProfileString()和GetPrivateProfileString()函 ...

  8. 【小程序分享篇 一 】开发了个JAVA小程序， 用于清除内存卡或者U盘里的垃圾文件非常有用

    有一种场景, 手机内存卡空间被用光了,但又不知道哪个文件占用了太大,一个个文件夹去找又太麻烦,所以我开发了个小程序把手机所有文件(包括路径下所有层次子文件夹下的文件)进行一个排序,这样你就可以找出哪个 ...

  9. 【原】Android热更新开源项目Tinker源码解析系列之二:资源文件热更新

    上一篇文章介绍了Dex文件的热更新流程,本文将会分析Tinker中对资源文件的热更新流程. 同Dex,资源文件的热更新同样包括三个部分:资源补丁生成,资源补丁合成及资源补丁加载. 本系列将从以下三个方 ...

随机推荐

  1. Maven——软件开发中一个神奇的项目管理工具

    由于本人是从c++转入从事JAVA工作的 所以很多东西要从头学起,相信有很多跟我一样的人吧,那么我们一起来学习. 今天我们一起来认识下Maven这个工具,很多人可能会问题了,为什么说是工具呢?不是写代 ...

  2. PHP preg_replace_callback_array() 函数

    preg_replace_callback_array 函数执行一个正则表达式搜索并且使用一个回调进行替换.高佣联盟 www.cgewang.com 该函数在 PHP7+ 版本支持. 语法 mixed ...

  3. PDOStatement::debugDumpParams

    PDOStatement::debugDumpParams — 打印一条 SQL 预处理命令(PHP 5 >= 5.1.0, PECL pdo >= 0.9.0) 说明 语法 bool P ...

  4. PHP attributes() 函数

    实例 返回 XML 的 body 元素的属性和值: <?php$note=<<<XML<note><to>Tove</to>高佣联盟 www ...

  5. luogu P1446 [HNOI2008]Cards burnside引理 置换 不动点

    LINK:Cards 不太会burnside引理 而这道题则是一个应用. 首先 一个非常舒服的地方是这道题给出了m个本质不同的置换 然后带上单位置换就是m+1个置换. burnside引理: 其中D( ...

  6. luogu P3409 值日班长值周班长 exgcd

    LINK:值日班长值周班长 题目描述非常垃圾. 题意:一周5天 每周有一个值周班长 每天有一个值日班长 值日班长日换 值周班长周换. 共n个值日班长 m个值周班长 A是第p个值日班长 B是第q个值日班 ...

  7. luogu P2462 [SDOI2007]游戏

    LINK:SDOI2007游戏 题意:接龙前一个要比后面大1 且后一个单词出现的各自字母的次数>=前一个单词各自的字母的次数 考虑暴力dp sort之后dpY 显然会T. 考虑我们没必要枚举j ...

  8. 从jdbc到spring-boot-starter-jdbc

    从jdbc到spring-boot-starter-jdbc jdbc 是什么 JDBC是一种用于执行SQL语句的API,可以为多种关系数据库提供统一访问,它是由一组用Java语言编写的类和接口.是J ...

  9. 使用docker安装nginx并配置端口转发

    使用docker安装并运行nginx命令: docker run --name=nginx -p 80:80 -d docker.io/nginx 使用命令: docker exec -it ngin ...

  10. windows下Nginx+RTMP部署

    在windows下部署参考博客:https://blog.csdn.net/l1028386804/article/details/80022437 参考这个部署完成后,一般没有什么问题,可以看到视频 ...